[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate

C40H75O9P — CID 156971446

About [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate

[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate (PubChem CID 156971446) has the molecular formula C40H75O9P and a molecular weight of 731.00 g/mol. Its IUPAC name is [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate
• PubChem CID: 156971446
• Molecular Formula: C40H75O9P
• Molecular Weight: 731.00 g/mol
• Exact Mass: 730.51
• IUPAC Name: [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate
• SMILES: CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C40H75O9P/c1-4-5-6-7-19-24-29-37-38(49-37)30-25-20-17-22-27-32-40(42)48-36(34-47-50(43,44)45)33-46-39(41)31-26-21-16-14-12-10-8-9-11-13-15-18-23-28-35(2)3/h19,24,35-38H,4-18,20-23,25-34H2,1-3H3,(H2,43,44,45)/b24-19-/t36-,37?,38?/m1/s1
• InChIKey: DSNWSMOSWBDWKJ-RGKMTXDQSA-N
• XLogP: 11.08
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.00
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate?

The IUPAC name of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate (CID 156971446) is [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate.

What is the SMILES notation for [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate?

The canonical SMILES for [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate is CCCCC/C=C\CC1OC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate?

The InChIKey is DSNWSMOSWBDWKJ-RGKMTXDQSA-N. The full InChI is InChI=1S/C40H75O9P/c1-4-5-6-7-19-24-29-37-38(49-37)30-25-20-17-22-27-32-40(42)48-36(34-47-50(43,44)45)33-46-39(41)31-26-21-16-14-12-10-8-9-11-13-15-18-23-28-35(2)3/h19,24,35-38H,4-18,20-23,25-34H2,1-3H3,(H2,43,44,45)/b24-19-/t36-,37?,38?/m1/s1.

What are the key properties of [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate?

[(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate has a molecular weight of 731.00 g/mol, XLogP of 11.08, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]-3-phosphonooxypropyl] 17-methyloctadecanoate is sourced from PubChem (CID 156971446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).